ChemSpider 2D Image | Desmethoxyfallypride | C19H27FN2O2

Desmethoxyfallypride

  • Molecular FormulaC19H27FN2O2
  • Average mass334.428 Da
  • Monoisotopic mass334.205658 Da
  • ChemSpider ID8580101

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

166173-81-5 [RN]
5-(3-fluoropropyl)-2-methoxy-N-{[(2S)-1-(prop-2-en-1-yl)pyrrolidin-2-yl]methyl}benzamide
Benzamide, 5-(3-fluoropropyl)-2-methoxy-N-[[(2S)-1-(2-propen-1-yl)-2-pyrrolidinyl]methyl]- [ACD/Index Name]
Desmethoxyfallypride [Wiki]
DMFP
N-{[(2S)-1-Allyl-2-pyrrolidinyl]methyl}-5-(3-fluoropropyl)-2-methoxybenzamide [ACD/IUPAC Name]
N-{[(2S)-1-Allyl-2-pyrrolidinyl]méthyl}-5-(3-fluoropropyl)-2-méthoxybenzamide [French] [ACD/IUPAC Name]
N-{[(2S)-1-Allyl-2-pyrrolidinyl]methyl}-5-(3-fluorpropyl)-2-methoxybenzamid [German] [ACD/IUPAC Name]
CHEMBL428561
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL428561/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 454.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 228.4±28.7 °C
Index of Refraction: 1.515
Molar Refractivity: 94.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.42
ACD/LogD (pH 7.4): 1.65
ACD/BCF (pH 7.4): 5.96
ACD/KOC (pH 7.4): 63.29
Polar Surface Area: 42 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 313.5±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.63E-009  (Modified Grain method)
    Subcooled liquid VP: 2.26E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.449
       log Kow used: 4.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.523E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.09  (KowWin est)
  Log Kaw used:  -10.515  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7798
   Biowin2 (Non-Linear Model)     :   0.8254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0181  (months      )
   Biowin4 (Primary Survey Model) :   3.2912  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2288
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5535
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.01E-005 Pa (2.26E-007 mm Hg)
  Log Koa (Koawin est  ): 14.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0996 
       Octanol/air (Koa) model:  98.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.782 
       Mackay model           :  0.888 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.9818 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.783 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.835 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.155E+004
      Log Koc:  4.499 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.453 (BCF = 283.6)
       log Kow used: 4.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.431E+009  hours   (5.964E+007 days)
    Half-Life from Model Lake : 1.562E+010  hours   (6.507E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              34.34  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.98  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.11e-005       1.47         1000       
   Water     8.37            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  3.13            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

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